2-[5-(2-fluoropropan-2-yl)-2-methylphenyl]propanoic acid

C13H17FO2 — CID 117322097

IUPAC2-[5-(2-fluoropropan-2-yl)-2-methylphenyl]propanoic acid
SMILESCc1ccc(C(C)(C)F)cc1C(C)C(=O)O
InChIInChI=1S/C13H17FO2/c1-8-5-6-10(13(3,4)14)7-11(8)9(2)12(15)16/h5-7,9H,1-4H3,(H,15,16)
InChIKeyZKVFAQMNRKBNEZ-UHFFFAOYSA-N
MW224.27 g/mol
LogP3.39
Rot. Bonds3

About 2-[5-(2-fluoropropan-2-yl)-2-methylphenyl]propanoic acid

2-[5-(2-fluoropropan-2-yl)-2-methylphenyl]propanoic acid (PubChem CID 117322097) has the molecular formula C13H17FO2 and a molecular weight of 224.27 g/mol. Its IUPAC name is 2-[5-(2-fluoropropan-2-yl)-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name2-[5-(2-fluoropropan-2-yl)-2-methylphenyl]propanoic acid
PubChem CID117322097
Molecular FormulaC13H17FO2
Molecular Weight224.27 g/mol
Exact Mass224.12
IUPAC Name2-[5-(2-fluoropropan-2-yl)-2-methylphenyl]propanoic acid
SMILESCc1ccc(C(C)(C)F)cc1C(C)C(=O)O
InChIInChI=1S/C13H17FO2/c1-8-5-6-10(13(3,4)14)7-11(8)9(2)12(15)16/h5-7,9H,1-4H3,(H,15,16)
InChIKeyZKVFAQMNRKBNEZ-UHFFFAOYSA-N
XLogP3.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.27
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[5-(difluoromethyl)-2-methylphenyl]propanoic acid
CID 117305155
2-(5-iodo-2-methylphenyl)propanoic acid
CID 57419648
5-(2-fluoropropan-2-yl)-2-methylbenzoic acid
CID 84666856
2-[4-(1,1-difluoroethyl)phenyl]propanoic acid
CID 84680228
3-amino-3-[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]propanoic acid
CID 84703787
tert-butyl-[(1S)-1-[2-fluoro-4-(2-fluoropropan-2-yl)phenyl]ethyl]carbamic acid
CID 122509272
2-(5-tert-butyl-2-hydroxy-3-methylphenyl)propanoic acid;isocyanic acid
CID 174507724
2-[4-(2-fluoropropan-2-yl)-2-methylanilino]acetic acid
CID 115034955
3-amino-2-[5-(2-fluoropropan-2-yl)-2-methoxyphenyl]propanoic acid
CID 117391026
2-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]propanoic acid
CID 117424985
2-(2-hydroxy-3,4-dimethylphenyl)propanoic acid
CID 83878748
[5-(2-fluoropropan-2-yl)-2-methylphenyl]methanol
CID 84658586

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-fluoropropan-2-yl)-2-methylphenyl]propanoic acid?
The IUPAC name of 2-[5-(2-fluoropropan-2-yl)-2-methylphenyl]propanoic acid (CID 117322097) is 2-[5-(2-fluoropropan-2-yl)-2-methylphenyl]propanoic acid.
What is the SMILES notation for 2-[5-(2-fluoropropan-2-yl)-2-methylphenyl]propanoic acid?
The canonical SMILES for 2-[5-(2-fluoropropan-2-yl)-2-methylphenyl]propanoic acid is Cc1ccc(C(C)(C)F)cc1C(C)C(=O)O.
What is the InChIKey of 2-[5-(2-fluoropropan-2-yl)-2-methylphenyl]propanoic acid?
The InChIKey is ZKVFAQMNRKBNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2/c1-8-5-6-10(13(3,4)14)7-11(8)9(2)12(15)16/h5-7,9H,1-4H3,(H,15,16).
What are the key properties of 2-[5-(2-fluoropropan-2-yl)-2-methylphenyl]propanoic acid?
2-[5-(2-fluoropropan-2-yl)-2-methylphenyl]propanoic acid has a molecular weight of 224.27 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-fluoropropan-2-yl)-2-methylphenyl]propanoic acid is sourced from PubChem (CID 117322097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).